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AsPrSe_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsPrSe
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9987
Chi20.0262
Rwp/Wr3.4521
Statusaccepted
Valid Structures60
Candidates173
Total Time25m 56.5s
Search Details
Phase 1 SGs49
Phase 2 Pairs55
Refined Structures35
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
39 1 61 1205.9 0.0020 228 21 0.304 16.077 18.246 4.111 40 1 61 1205.9 0.0020 228 21 0.304 4.111 16.077 18.246 41 3 59 602.9 0.0028 309 26 0.317 8.045 8.215 9.123 42 6 57 602.9 0.0026 462 19 0.325 9.123 8.215 8.045 43 3 64 1205.9 0.0021 306 17 0.329 8.215 18.246 8.045 44 6 62 1205.9 0.0002 1548 21 0.332 8.215 8.045 18.246 45 6 62 1205.9 0.0002 1548 21 0.332 18.246 8.045 8.215 46 3 63 1205.9 0.0014 504 20 0.386 8.215 18.246 8.045 47 1 40 1205.9 0.0047 264 17 0.419 4.111 18.246 16.077 48 3 59 603.5 0.0057 396 23 0.453 9.123 4.111 16.091 49 3 59 603.5 0.0057 471 23 0.495 4.111 9.123 16.091 50 10 62 603.5 0.0057 1161 17 0.672 16.091 4.111 9.123 51 6 62 1205.9 0.0017 1476 24 0.783 18.246 16.077 4.111 52 6 62 1205.9 0.0017 1476 25 0.791 4.111 16.077 18.246 53 6 62 1205.9 0.0019 1908 28 1.002 18.246 4.111 16.077 54 3 59 1106.8 0.0196 1161 16 1.449 11.371 3.157 30.831 55 3 59 1106.8 0.0196 1377 16 1.578 3.157 11.371 30.831 [Pair 1/55] vol=301.5 ų, spg=28, dims= 18.246 4.107 4.023: 1 WP choices. WP #1: spg=28, count=1, dof=12, n_wps=6, wyckoff=[['2c', '2c'], ['2c', '2c'], ['2c', '2c']] [Pair 2/55] vol=301.5 ų, spg=19, dims= 4.023 18.246 4.107: 1 WP choices. WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.506, -4.559, 0.037, 0.069 ID 2-2: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.993, -5.772, 0.002, 0.073 3.454, 0.999, 0.026, 0.1, 10.9s [best-energy-ok] ID 3-3: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.771, 0.002, 0.065 5.096, 0.997, 0.057, -0.6, 4.3s ID 4-4: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.985, -5.770, 0.001, 0.074 3.452, 0.999, 0.026, 0.1, 2.5s [best-energy-ok] ID 5-5: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.535, -5.432, 0.014, 0.052 ID 6-7: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.553, -4.556, 0.110, 0.035 ID 7-10: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.664, -5.425, 0.012, 0.177 ID 8-11: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.993, -5.771, 0.001, 0.091 3.454, 0.999, 0.026, 0.1, 3.7s ID 9-13: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.774, 0.002, 0.058 3.459, 0.999, 0.026, 0.1, 3.9s Refinement failed; continuing search without refined metrics. ID 10-14: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.921, -4.302, 0.052, 0.058 [refine-failed] ID 11-15: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.490, -4.038, 0.101, 0.075 ID 12-17: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.653, -4.459, 0.052, 0.089 ID 13-19: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.651, -5.243, 0.042, 0.082 ID 14-20: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.774, 0.003, 0.089 3.459, 0.999, 0.026, 0.1, 14.9s ID 15-21: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.433, -5.610, 0.005, 0.056 ID 16-22: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.993, -5.770, 0.002, 0.076 3.453, 0.999, 0.026, 0.1, 3.8s ID 17-23: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.747, -5.546, 0.017, 0.085 93.326, 0.085, 19.171, -41.0, 3.4s ID 18-24: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.991, -5.771, 0.002, 0.055 6.224, 0.996, 0.085, -1.0, 3.8s ID 19-25: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.511, -4.414, 0.056, 0.092 ID 20-26: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.818, -4.577, 0.051, 0.065 64.990, 0.556, 9.297, -27.0, 3.5s ID 21-27: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.458, -4.554, 0.112, 0.099 ID 22-28: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.825, -5.104, 0.041, 0.078 68.232, 0.511, 10.248, -28.6, 25.0s ID 23-29: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.767, 0.002, 0.096 3.458, 0.999, 0.026, 0.1, 3.8s ID 24-30: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.765, 0.003, 0.082 5.137, 0.997, 0.058, -0.6, 4.1s ID 25-31: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.805, -5.545, 0.001, 0.081 84.252, 0.254, 15.625, -36.4, 12.8s ID 26-32: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.565, -4.557, 0.034, 0.079 ID 27-33: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.792, -5.697, 0.009, 0.169 87.994, 0.186, 17.044, -38.3, 1.9s ID 28-34: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.664, -5.473, 0.017, 0.076 ID 29-35: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.773, 0.001, 0.092 3.454, 0.999, 0.026, 0.1, 4.1s ID 30-36: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.711, -5.548, 0.027, 0.065 93.943, 0.072, 19.426, -41.4, 3.1s ID 31-38: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.991, -5.772, 0.002, 0.053 3.455, 0.999, 0.026, 0.1, 3.6s ID 32-40: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.471, -4.881, 0.086, 0.080 ID 33-41: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.443, -5.436, 0.014, 0.044 ID 34-43: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.989, -5.769, 0.002, 0.078 5.087, 0.997, 0.057, -0.6, 4.4s ID 35-44: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.661, -5.432, 0.013, 0.055 ID 36-45: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.828, -5.564, 0.009, 0.157 82.272, 0.289, 14.899, -35.5, 2.2s ID 37-48: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.768, 0.003, 0.079 5.247, 0.997, 0.061, -0.6, 5.3s ID 38-49: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.774, 0.001, 0.087 3.459, 0.999, 0.026, 0.1, 4.4s ID 39-50: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.937, -4.563, 0.048, 0.082 50.017, 0.737, 5.507, -20.0, 3.0s ID 40-51: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.660, -5.410, 0.039, 0.065 ID 41-52: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.735, -5.035, 0.065, 0.097 ID 42-53: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.987, -5.770, 0.001, 0.067 3.452, 0.999, 0.026, 0.1, 3.4s ID 43-54: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.991, -5.773, 0.001, 0.083 3.455, 0.999, 0.026, 0.1, 3.9s ID 44-56: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.692, -5.546, 0.029, 0.088 ID 45-57: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.853, -4.894, 0.086, 0.068 71.069, 0.469, 11.118, -29.9, 2.7s ID 46-59: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.601, -5.538, 0.043, 0.087 ID 47-60: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.867, -5.702, 0.006, 0.335 74.000, 0.424, 12.054, -31.4, 2.4s ID 48-61: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.755, -4.901, 0.088, 0.068 ID 49-63: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.810, -5.316, 0.017, 0.343 85.555, 0.231, 16.112, -37.1, 2.1s ID 50-64: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.552, -5.427, 0.013, 0.083 ID 51-66: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.814, -5.108, 0.039, 0.082 69.304, 0.495, 10.572, -29.1, 15.6s ID 52-67: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.545, -4.914, 0.090, 0.061 ID 53-69: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.772, 0.002, 0.067 5.091, 0.997, 0.057, -0.6, 4.8s ID 54-70: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.991, -5.771, 0.002, 0.064 5.102, 0.997, 0.057, -0.6, 4.3s ID 55-71: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.993, -5.770, 0.002, 0.082 3.458, 0.999, 0.026, 0.1, 4.2s ID 56-73: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.449, -4.326, 0.074, 0.071 ID 57-74: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.992, -5.773, 0.001, 0.070 3.455, 0.999, 0.026, 0.1, 4.2s ID 58-75: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.989, -5.770, 0.002, 0.094 5.200, 0.997, 0.060, -0.6, 4.4s ID 59-77: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.723, -5.079, 0.064, 0.078 ID 60-78: * 12 12 19 P212121 6.50 4a 4a 4a , vol=301.5 ų 0.836, -5.569, 0.008, 0.218 81.763, 0.297, 14.715, -35.2, 2.2s Metrics: Wr=3.4521, R2=0.9987, Chi2=0.0262, score=0.1120, accepted=True, E=-5.7705, dE=0.0035 Early stop: excellent solution found. Final refinement results: Wr=3.4521, R2=0.9987, Chi2=0.0262 Best structure saved to 0510/cifs/Match_AsPrSe_19.cif Accepted solution: spg=19, Wr=3.4521, R2=0.9987, Chi2=0.0262, score=0.1120, E=-5.7705, dE=0.0035, Good fit found early: spg=19, R2=0.9987, Chi2=0.0262, dE_global=0.0035. Stopping search after pair 2/55 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 48.8s 2) Structure inference: 14m 07.7s Total: 25m 56.5s Best solution: spg=19, Wr=3.4521, R2=0.9987, Chi2=0.0262, score=0.1120, E=-5.7705, dE=0.0035, Return best result in spg=19. Best inferred-SG score observed: 0.1120